CID 101169

2-hydroxypropyl benzoate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC(COC(=O)C1=CC=CC=C1)O

InChI

InChI=1S/C10H12O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3

InChIKey

SCYRDAWUOAHQIE-UHFFFAOYSA-N

Compound name

2-hydroxypropyl benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 337
Patents: 180.07864 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.08592	138.4
[M+Na]+	203.06786	149.6
[M+NH4]+	198.11246	145.9
[M+K]+	219.04180	144.7
[M-H]-	179.07136	139.1
[M+Na-2H]-	201.05331	144.1
[M]+	180.07809	140.0
[M]-	180.07919	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe